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Chemical ID: 5711112
Chemical ID:
5711112
Name [?]:
3-(6-sulfanylpurin-9-yl)propanenitrile
SMILES [?]:
c1nc2c(c(n1)S)ncn2CCC#N
InChi [?]:
InChI=1/C8H7N5S/c9-2-1-3-13-5-12-6-7(13)10-4-11-8(6)14/h4-5H,1,3H2,(H,10,11,14)
InChi Info:
AuxInfo=1/1/N:12,13,11,1,9,4,3,5,14,2,6,8,10,7/rA:14nCNCCCNSNCNCCCN/rB:s1;d2;s3;d4;d1s5;s5;s4;d8;s3s9;s10;s11;s12;t13;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H7N5S |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.06316 |
Area: | 382.225 |
Solvation: | -2.49246 |
Coulombic: | -26.2293 |
Bond Count [?]
All: | 15 |
Single: | 10 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 205.241 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 0.17 |
LogP (Chemaxon): | 0.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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